Theoretical analysis of the structure of excited electronic states, Raman, and resonance Raman spectra of indole in the isolated state and aqueous solution

被引：2
|
作者：
Ten, G. N. [1 ]
Burova, T. G. [1 ]
Berezin, K. V. [1 ]
Yakovleva, A. A. [1 ]
Nurlygayanova, M. N. [1 ]
Baranov, V. I. [2 ]
机构：
[1] Saratov NG Chernyshevskii State Univ, Saratov 410026, Russia
[2] Russian Acad Sci, Vernadsky Inst Geochem & Analyt Chem, Moscow 119991, Russia
来源：
OPTICS AND SPECTROSCOPY | 2012年 / 113卷 / 05期
关键词：
ASSIGNMENTS; ABSORPTION;
D O I：
10.1134/S0030400X12090160
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
The structure of the first excited electronic states of indole has been calculated for the isolated state and aqueous solution. The vibrational spectra of isolated indole have been calculated by the DFT method in the harmonic and anharmonic approximations. The resonance Raman spectra of indole have been calculated quantum mechanically in the Herzberg-Teller approximation. The effect of hydrogen bonds on the structure and vibrational (Raman and resonance Raman) spectra of indole has been analyzed.
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收藏
页码：487 / 494
页数：8
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